2-[2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine - Moligand™ , Antagonist of PKR 1, CAS No.F614531, Antagonist of PKR 1

CAS: F614531 Cat. No.: F614531

GRADE & PURITY Moligand™

Synonyms

triazine compound PC7

Storage

Room temperature

Specifications

Synonyms

triazine compound PC7

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of PKR 1

Names and Identifiers

• Canonical Smiles: COc1ccc(cc1)Cn1c(NCCNC(=N)N)nc(=O)n(c1=O)Cc1ccc(cc1)F
• IUPAC Name: 2-[2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
• InChIKey: INQAREWWDULMAD-UHFFFAOYSA-N
• INCHI: 1S/C21H24FN7O3/c1-32-17-8-4-15(5-9-17)12-28-19(26-11-10-25-18(23)24)27-20(30)29(21(28)31)13-14-2-6-16(22)7-3-14/h2-9H,10-13H2,1H3,(H4,23,24,25)(H,26,27,30)
• Isomeric SMILES: COC1=CC=C(C=C1)CN2C(=NC(=O)N(C2=O)CC3=CC=C(C=C3)F)NCCN=C(N)N
• Reaxy-Rn: 52953934
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=52953934&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Triazinones Alkyl aryl ethers N-aliphatic s-triazines Fluorobenzenes 1,3,5-triazines Aryl fluorides Heteroaromatic compounds Ureas Guanidines Propargyl-type 1,3-dipolar organic compounds Carboximidamides Azacyclic compounds Hydrocarbon derivatives Amines Organic oxides Organofluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Anisole - Methoxybenzene - Alkyl aryl ether - Amino-1,3,5-triazine - Aminotriazine - Fluorobenzene - Halobenzene - Triazinone - N-aliphatic s-triazine - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Triazine - 1,3,5-triazine - Heteroaromatic compound - Urea - Guanidine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Organoheterocyclic compound - Ether - Azacycle - Hydrocarbon derivative - Organic oxygen compound - Amine - Organic nitrogen compound - Organic oxide - Organooxygen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

PROKR1 Tchem Prokineticin receptor 1 (2 Activities)

Discover Target: PROKR1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Associated Targets(non-human)

Mus musculus (284745 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action